CPASSERT failed

[Aniruddha Dive]

Hi All,

I am trying to run an AIMD simulations for an interface. I got "CPASSERT 
failed"  error while running the simulation.

Attached in the input file for the simulations.

&GLOBAL
  ! the project name is made part of most output files... useful to keep 
order 
  PROJECT GLASS
  ! various runtypes (energy, geo_opt, etc.) available.
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM            
&END GLOBAL

&FORCE_EVAL
  ! the electronic structure part of CP2K is named Quickstep
  &PRINT ! To print forces
    &FORCES
    &END
  &END
  STRESS_TENSOR ANALYTICAL
  METHOD QUICKSTEP
  &DFT
    ! basis sets and pseudopotential files can be found in cp2k/data
    BASIS_SET_FILE_NAME /home/adive/Software/CP2K/cp2k-4.1/data/BASIS_MOLOPT
    POTENTIAL_FILE_NAME 
/home/adive/Software/CP2K/cp2k-4.1/data/GTH_POTENTIALS         

    ! Charge and multiplicity
    CHARGE 0
    MULTIPLICITY 1

    &MGRID
       ! PW cutoff ... depends on the element (basis) too small cutoffs 
lead to the eggbox effect.
       ! certain calculations (e.g. geometry optimization, vibrational 
frequencies,
       ! NPT and cell optimizations, need higher cutoffs)
       CUTOFF 600
    &END MGRID

    &QS
       ! use the GPW method (i.e. pseudopotential based calculations with 
the Gaussian and Plane Waves scheme).
       METHOD GPW 
       ! default threshold for numerics ~ roughly numerical accuracy of the 
total energy per electron,
       ! sets reasonable values for all other thresholds.
       EPS_DEFAULT 1.0E-5 
       ! used for MD, the method used to generate the initial guess.
       EXTRAPOLATION ASPC
       EXTRAPOLATION_ORDER 3 
    &END

    &PRINT
       ! at the end of the SCF procedure generate cube files of the density
       &E_DENSITY_CUBE ON
       &END E_DENSITY_CUBE
    &END

    &SCF
       EPS_SCF 1.0E-5
       EPS_SCF_HIST 1.0E-5
       SCF_GUESS RANDOM
       MAX_SCF 100
       &OT
          PRECONDITIONER FULL_KINETIC
          MINIMIZER CG
       &END OT
       &OUTER_SCF
          EPS_SCF 1.0E-5
          MAX_SCF 50
          OPTIMIZER SD
       &END OUTER_SCF
       &PRINT
       &END PRINT
    &END SCF
    ! specify the exchange and correlation treatment
    &XC
      ! use a LDA functional 
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
 
  ! description of the system
  &SUBSYS
    &CELL
      ABC 33.273 33.273 33.273
      PERIODIC XY
      SYMMETRY CUBIC 
    &END 
#      ! unit cells that are orthorhombic are more efficient with CP2K
    ! atom coordinates can be in the &COORD section,
    ! or provided as an external file.
    &TOPOLOGY
       COORD_FILE_FORMAT XYZ
       COORD_FILE_NAME Interface.xyz
    &END

! Description of basis sets and pseudo potentials for each element
    &KIND Na
      ELEMENT Na
      BASIS_SET SZV-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q9            
    &END KIND
    &KIND Si
      ELEMENT Si
      BASIS_SET SZV-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND    
    &KIND S
      ELEMENT S
      BASIS_SET SZV-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND NP
      ELEMENT Na
      BASIS_SET SZV-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q9
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

! how to propagate the system, selection via RUN_TYPE in the &GLOBAL section
&MOTION
 &GEO_OPT
   OPTIMIZER CG ! Good choice for 'small' systems (use LBFGS for large 
systems)
   MAX_ITER 100
   MAX_DR 0.003 ! adjust target as needed
   &CG
   &END CG
 &END
 &MD
   ENSEMBLE NPT_I  ! NVT ENSEMBLE
   TEMPERATURE 300
   TIMESTEP 0.1
   &BAROSTAT
     PRESSURE 1.0
     TEMP_TOL 5
     TIMECON 10
   &END BAROSTAT
   STEPS 10000
   &THERMOSTAT
     REGION MOLECULE
     TYPE CSVR
     &CSVR
        TIMECON 1
     &END CSVR
   &END THERMOSTAT
   TEMP_TOL 5
 &END MD
&END

Kindly let me know what could be the possible reason for that.

Regards,
Aniruddha M Dive
PhD Student, Washington State University  
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